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iC4H9OH_ustc_model.inp
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iC4H9OH_ustc_model.inp
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!Reaction Mechanism of iso-butanol in CHEMKIN format
!Title: Experimental and kinetic modeling study of i-Butanol pyrolysis and combustion
!Authors: Jianghuai Cai, Wenhao Yuan, Lili Ye, Zhanjun Cheng, Yizun Wang, Weile Dong, Lidong Zhang, Feng Zhang, Yuyang Li, Fei Qi*
!Address: National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China
!Corresponding author: National Synchrotron Radiation Laboratory, University of Science and Technology of China, E-mail: [email protected]
!
!
!
!
!
ELEMENTS
O H C N AR HE
END
SPECIES
!
!**************************** C0 species *********************************************************
!
AR N2 HE H H2 O OH H2O HO2
H2O2 O2
!
!**************************** C1 species *********************************************************
!
C CH CH2 CH2* CH3 CH4 CH* CO CO2
CH2O HCO CH2OH CH3O CH3OH HOCHO HOCH2O
!
!**************************** C2 species *********************************************************
!
C2H C2H2 H2CC C2H3 C2H4 C2H5 C2H6 C2O HCCO
CH2CO CH3CO CH3CHO C2H3OH C2H5O CH2OCH CH2OCH2 CH2CHO HCCOH
HCCOH C2H4OH HCCHOH CH2COH CH3CHOH CH2COH
!
!**************************** C3 species *********************************************************
!
C3H2 C3H3 pC3H4 aC3H4 cC3H4 aC3H5 CH3CCH2 CH3CHCH
C3H6 nC3H7 iC3H7 C3H8 C2H3CHO
CC3H6OH C3H5OH C2H5CHO C3H5O-enol2 C3H5OJ(13) C3H4O C3H5O
!
!**************************** C4 species *********************************************************
!
C4H C4H2 nC4H3 iC4H3 C4H4 nC4H5 iC4H5 C4H5-2 C4H6
C4H612 C4H6-2 SAXC4H7 C4H7 iC4H7 iC4H7-1 C4H7-2 CH3CCHCH3
C4H81 C4H82 iC4H8 pC4H9 sC4H9 iC4H9 tC4H9 C4H6-1
C4H10 iC4H10 H2C4O
!
!**************************** C5 species *********************************************************
!
C5H3 cC5H4 C5H4 lC5H5 C5H5 C5H6 lC5H7 C5H5O13 C5H5O24
C5H4O C5H5OH C5H4OH C5H3O
!
!**************************** C6 species *********************************************************
C6H2 C6H3 l-C6H4 o-C6H4 nC6H5 A1- fulvene A1
!
!********************* species involved in iso-butanol submechanism ******************************
!
iC4H9OH iC4H8OH-1 iC4H8OH-2 iC4H8OH-3 iC4H9O
C3H6OH-2 iC3H6CHOH iC3H5CH2OH iC3H7CHO CH3CHCHO CH2CH2CHO
iC3H7CO C2H3CO tC3H6CHO iC3H6CHO iC3H5CHO CH3CHOCH2
iC3H5CO iC4H7O iC3H6CO
!
!********************* species involved in sec-butanol submechanism ******************************
!
sC4H9OH sC4H8OHm sC4H8OH-1 sC4H8OH-2 sC4H8OH-3 sC4H9O
sC2H4OH iC3H6OH C3H6OH-1 iC3H5OH C4H7OH1-2 C4H7OH2-2
C4H7OH1-3 CH3CHCHOH C2H5COCH3 CH3COCH3 C4H6OH1-32 C2H5OH
C4H72-2 CH3COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H5COCH2 CH3CHCO
C4H7OH2-1 C2H5CO C2H3COCH3 CH3COHCH3
!
!********************** species involved in n-butanol submechanism *********************************
!
C4H9OH C4H9O C3H7CHO AC4H8OH BC4H8OH CC4H8OH DC4H8OH
C4H7OH1-1 C4H7OH2-1 C4H7OH1-4 CH3CHCHCHO
C4H7OJ(8) C4H7OJ(12) C4H7OJ(13) C4H7OJ(16)
!
!********************** species involved in t-butanol submechanism *********************************
!
!tC4H9OH tC4H8OH tC4H9O tC4H8OH-O2
!
!********************** aromatic species involved **************************************************
A1O A1OH
!************* NOTE: corresponding molecular structure or nomenclature of some species **************
!C4H6 1,3-butadiene
!C4H612 1,2-butadiene
!C4H6-1 1-butyne
!C4H6-2 2-butyne
!
!sC4H9OH CH3CH(OH)CH2CH3 sec-butanol
!sC4H8OHm *CH2CH(OH)CH2CH3
!sC4H8OH-1 CH3*C(OH)CH2CH3
!sC4H8OH-2 CH3CH(OH)*CHCH3
!sC4H8OH-3 CH3CH(OH)CH2*CH2
!sC4H9O CH3CH(O*)CH2CH3
!C2H5OH ethanol
!sC2H4OH CH3*CH(OH)
!C2H4OH *CH2CH2OH
!iC3H6OH CH3CH(OH)*CH2
!C3H6OH-1 *CH(OH)CH2CH3
!iC3H5OH CH3C(OH)=CH2 (C3H5OH1-2)
!C4H7OH1-2 CH2=C(OH)CH2CH3
!C4H7OH1-3 CH3C(OH)CH=CH2
!C4H7OH2-1 CH2(OH)CH=CHCH3
!C4H7OH2-2 CH3C(OH)=CHCH3
!C4H6OH1-32 CH2=C*-CH(OH)CH3
!CH3CHCHOH CH3CH=CH(OH)
!C2H5COCH3 CH3CH2COCH3 2-butanone
!CH3COCH3 acetone
!CH3COCH2 CH3COCH2*
!CH3CHCO CH3CH=C=O methyl ketene
!C4H72-2 CH3*C=CHCH3
!C4H7 CH2=CHCH2CH2* (C4H71-4)
!C4H7-2 CH2=C*CH2CH3 (C4H71-2)
!SAXC4H7 CH2=CHCH*CH3 (C4H71-3)
!C2H5CO CH3CH2C=O
!
!! in iso-butanol submechanism !!!!!!!!!!!!!!
!iC4H9OH iso-butanol
!iC3H7 iso-propyl radical
!CH2OH (*CH2)OH
!C3H6OH-2 CH3(CH*)CH2OH
!iC4H8 iso-butene
!iC4H8OH-1 (CH3)2CH(CH*)OH
!iC4H8OH-2 (CH3)2(C*)CH2OH
!iC4H8OH-3 CH3(CH2*)CHCH2OH
!CH3CHCHOH CH3CH=CHOH propenol
!iC3H7CHO (CH3)2CHCHO iso-butanal
!iC3H6CHOH (CH3)2CH=CHOH iso-butenol
!iC3H5CH2OH (CH3)CH2=CCH2OH
!C3H5OH CH2=CHCH2OH allyl alcohol
!CH3CHCHO CH3(CH*)CHO
!CH2CH2CHO (CH2*)CH2CHO
!iC3H7CO (CH3)2CHCO
!tC3H6CHO (CH3)2C*CHO
!iC3H5CHO (CH3)CH2=CCHO iso-butenyl aldehyde
!iC3H5CO (CH3)CH2=CC=O
!iC3H6CO (CH3)2CCO dimethylketene
!
REACTIONS
!#########################################################################################################################
! submechanism of iso-butanol #
!#########################################################################################################################
!***************************************** C-C bond dissociation reactions ********************************************************
iC4H9OH=iC3H7+CH2OH 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 4.68E+119 -30.73 133860.2 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /0.0132 8.65E+108 -27.23 131424.2 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /0.1316 2.04E+102 -24.97 131706.3 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /1.0000 5.45E+95 -22.81 131473.8 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /10.000 1.19E+83 -18.96 127108.4 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /100.00 2.86E+64 -13.56 116986.6 / !/2 to accord with that measured by Rosado-Reyes and Tsang
DUPLICATE !
iC4H9OH=iC3H7+CH2OH 5.00E-01 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 1.74E+71 -17.07 101579.4 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /0.0132 4.68E+66 -15.58 100309.7 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /0.1316 5.05E+61 -13.96 98980.4 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /1.0000 3.21E+53 -11.35 96321.8 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /10.000 4.71E+43 -8.27 92856.5 / !/2 to accord with that measured by Rosado-Reyes and Tsang
PLOG /100.00 2.61E+35 -5.71 89772.7 / !/2 to accord with that measured by Rosado-Reyes and Tsang
DUPLICATE !
iC4H9OH=C3H6OH-2+CH3 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 3.86E+123 -32.00 138756.2 / !
PLOG /0.0132 2.93E+112 -28.32 136349.9 / !
PLOG /0.1316 8.13E+104 -25.73 136363.8 / !
PLOG /1.0000 7.15E+98 -23.67 136864.6 / !
PLOG /10.000 9.95E+24 -2.35 90670 / !
PLOG /100.00 5.40E+63 -13.26 120382.4 / !
DUPLICATE !
iC4H9OH=C3H6OH-2+CH3 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 1.33E+76 -18.54 107707.3 / !
PLOG /0.0132 2.47E+70 -16.65 106236.9 / !
PLOG /0.1316 8.83E+65 -15.18 105173.9 / !
PLOG /1.0000 9.67E+56 -12.32 102314.6 / !
PLOG /10.000 2.53E+57 -12.32 102314.6 / !
PLOG /100.00 2.71E+38 -6.52 95668.1 / !
DUPLICATE
iC4H9OH=iC4H8+H2O 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 5.18E+94 -23.93 112376.8 / !*2.4 to accord with that measured by Rosado-Reyes and Tsang
PLOG /0.0132 4.39E+89 -22.19 112716.5 / !
PLOG /0.1316 4.73E+82 -19.93 111907.8 / !
PLOG /1.0000 8.57E+71 -16.66 107794.8 / !
PLOG /10.000 7.51E+51 -10.82 96534.4 / !
PLOG /100.00 1.02E+28 -4.00 80777.5 / !
DUPLICATE !
iC4H9OH=iC4H8+H2O 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 1.62E+42 -9.46 74756.9 / !*2.4 to accord with that measured by Rosado-Reyes and Tsang
PLOG /0.0132 1.13E+39 -8.40 74154.8 / !
PLOG /0.1316 1.38E+32 -6.17 72092.3 / !
PLOG /1.0000 1.24E+25 -3.95 69733.8 / !
PLOG /10.000 1.22E+17 -1.46 66717.5 / !
PLOG /100.00 1.40E+10 0.61 63605.9 / !
DUPLICATE
iC3H7+CH2OH=C3H6OH-2+CH3 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 9.25E+34 -6.34 19774.6 / !
PLOG /0.0132 1.00E+58 -12.95 36225.0 / !
PLOG /0.1316 1.90E+43 -8.39 32199.3 / !
PLOG /1.0000 8.36E+51 -10.66 43241.1 / !
PLOG /10.000 2.39E+49 -9.74 48035.7 / !
PLOG /100.00 6.65E+35 -5.81 44934.0 / !
DUPLICATE
iC3H7+CH2OH=C3H6OH-2+CH3 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 3.89E+84 -19.17 88475.1 / !
PLOG /0.0132 3.30E+21 -2.37 15649.6 / !
PLOG /0.1316 9.61E+117 -33.28 47783.4 / !
PLOG /1.0000 7.72E+17 -1.46 17088.2 / !
PLOG /10.000 1.34E+09 1.11 15280.0 / !
PLOG /100.00 8.10E-05 4.98 11210.7 / !
DUPLICATE
iC3H7+CH2OH=iC4H8+H2O 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 1.13E+58 -13.67 27243.8 / !
PLOG /0.0132 2.63E+42 -8.87 22918.1 / !
PLOG /0.1316 4.28E+57 -13.04 38072.9 / !
PLOG /1.0000 4.31E+51 -11.11 39787.7 / !
PLOG /10.000 9.48E+45 -9.33 42674.8 / !
PLOG /100.00 4.93E+29 -4.65 37530.5 / !
DUPLICATE
iC3H7+CH2OH=iC4H8+H2O 1.0 0.0 0.0 !2012 Zhou & Klippenstein & Simmie & Curran
PLOG /0.0013 7.47E+15 -1.43 4896.0 / !
PLOG /0.0132 5.18E+152 -45.25 49792.2 / !
PLOG /0.1316 8.16E+13 -0.81 8564.0 / !
PLOG /1.0000 3.89E+12 -0.57 9084.6 / !
PLOG /10.000 3.79E+00 2.98 5821.9 / !
PLOG /100.00 2.24E-13 6.83 1591.6 / !
DUPLICATE
!
!***************************************** C-H bond dissociation reactions *********************************************************
iC4H9OH(+M)<=>iC4H8OH-1+H(+M) 5.68E+16 -0.297 9.5908E+04 ! S.M. Sarathy et al. 2012
LOW /1.89E+49 -9.561 9.0472E+04 / ! S.M. Sarathy et al. 2012
TROE /2.0948E-05 1.1642E+03 1.6818E+10 3.7049E+03 /
iC4H9OH(+M)<=>iC4H8OH-2+H(+M) 1.70e+17 -0.467 9.8199e+04 ! S.M. Sarathy et al. 2012
LOW /2.48E+46 -8.823 9.0945E+04 / ! S.M. Sarathy et al. 2012
TROE /1.4595E-01 1.0340E+03 1.0695E+11 5.1292E+03 / ! S.M. Sarathy et al. 2012
iC4H9OH(+M)<=>iC4H8OH-3+H(+M) 5.00e+17 -0.462 1.0249e+05 ! S.M. Sarathy et al. 2012
LOW /3.32E+41 -7.365 9.2821E+04 / ! S.M. Sarathy et al. 2012
TROE /2.7069E-01 2.7419E+03 1.2872E+2 9.6562E+03 / ! S.M. Sarathy et al. 2012
iC4H9OH(+M)<=>iC4H9O+H(+M) 1.20e+15 0.016 1.0518e+05 ! S.M. Sarathy et al. 2012
LOW /1.49E+36 -6.144 9.4567E+04 / ! S.M. Sarathy et al. 2012
TROE /4.9994E-01 6.2096E+03 6.6550E+02 2.9000E+06 / ! S.M. Sarathy et al. 2012
!***************************************** H-abstraction reactions ******************************************************************
!---------------------------------------------------------------------------------------------------------------------------------------------
iC4H9OH+H=iC4H8OH-1+H2 8.80e+04 2.70 2915 ! S.M. Sarathy et al. 2012
iC4H9OH+H=iC4H8OH-2+H2 1.20E+06 2.40 4471 ! 2013 Stranic & R.K. Hanson modified
iC4H9OH+H=iC4H8OH-3+H2 6.66e+05 2.54 6756 ! 2013 Stranic & R.K. Hanson modified
iC4H9OH+H=iC4H9O+H2 4.72e+02 3.10 8701 ! 2013 Stranic & R.K. Hanson modified
iC4H9OH+OH=iC4H8OH-1+H2O 3.61e+03 2.89 -2290 ! 2013 Green model
iC4H9OH+OH=iC4H8OH-2+H2O 1.54e+00 3.7 -4940 ! 2013 Green model
iC4H9OH+OH=iC4H8OH-3+H2O 5.40e+06 2.0 510 ! 2013 Green model
iC4H9OH+OH=iC4H9O+H2O 5.88e+02 2.82 -580 ! 2013 Green model
iC4H9OH+CH3=iC4H8OH-1+CH4 1.53e+01 3.31 6950 ! 2013 Green model CBS-QB3 caculated
iC4H9OH+CH3=iC4H8OH-2+CH4 7.26e+01 3.13 6290 ! 2013 Green model CBS-QB3 caculated
iC4H9OH+CH3=iC4H8OH-3+CH4 1.55e+01 3.41 9950 ! 2013 Green model CBS-QB3 caculated
iC4H9OH+CH3=iC4H9O+CH4 1.44e+01 3.1 6936 ! 2013 Green model CBS-QB3 caculated
iC4H8OH-3+H2O2=iC4H9OH+HO2 3.01e+0 3.28 1.05e+03 ! 2013 Green model CBS-QB3 caculated
iC4H8OH-2+H2O2=iC4H9OH+HO2 2.91e+0 3.31 1.41e+03 ! 2013 Green model CBS-QB3 caculated
iC4H8OH-1+H2O2=iC4H9OH+HO2 5.69e+1 3.04 1.21e+03 ! 2013 Green model CBS-QB3 caculated
iC4H9O+H2O2=iC4H9OH+HO2 34.6 3.4 -1.14e+03 ! 2013 Green model CBS-QB3 caculated
iC4H9OH+O=iC4H8OH-1+OH 7.25e+04 2.47 8.760e+02 ! S.M. Sarathy et al. 2012
iC4H9OH+O=iC4H8OH-2+OH 2.76e+05 2.45 2.830e+03 ! S.M. Sarathy et al. 2012
iC4H9OH+O=iC4H8OH-3+OH 1.96e+06 2.43 4.750e+03 ! S.M. Sarathy et al. 2012
iC4H9OH+O=iC4H9O+OH 1.46e-03 4.73 1.727e+03 ! S.M. Sarathy et al. 2012
iC4H9OH+HCO=iC4H8OH-1+CH2O 1.00e+07 1.90 1.700e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+HCO=iC4H8OH-2+CH2O 5.45e+06 1.90 1.701e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+HCO=iC4H8OH-3+CH2O 2.04e+05 2.50 1.844e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+HCO=iC4H9O+CH2O 3.40e+04 2.50 1.350e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+C2H5=iC4H8OH-1+C2H6 2.01e+11 0.00 7.900e+03 ! S.M. Sarathy et al. 2012
iC4H9OH+C2H5=iC4H8OH-2+C2H6 1.01e+11 0.00 7.900e+03 ! S.M. Sarathy et al. 2012
iC4H9OH+C2H5=iC4H8OH-3+C2H6 1.00e+11 0.00 1.340e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+C2H5=iC4H9O+C2H6 1.67e+10 0.00 1.340e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+O2=iC4H8OH-1+HO2 2.00e+13 0.000 4.680e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+O2=iC4H8OH-2+HO2 2.00e+13 0.000 4.820e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+O2=iC4H8OH-3+HO2 6.00e+13 0.000 5.234e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+O2=iC4H9O+HO2 1.00e+13 0.000 5.634e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+CH2OH=iC4H8OH-1+CH3OH 6.000e+01 2.950 1.200e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+CH2OH=iC4H8OH-2+CH3OH 3.010e+01 2.950 1.198e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+CH2OH=iC4H8OH-3+CH3OH 2.020e+02 2.950 1.397e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+CH2OH=iC4H9O+CH3OH 1.200e+02 2.760 1.080e+04 ! S.M. Sarathy et al. 2012
iC4H9OH+CH3O=iC4H8OH-1+CH3OH 7.500e+10 0.000 4.500e+03 ! S.M. Sarathy et al. 2012
iC4H9OH+CH3O=iC4H8OH-2+CH3OH 7.250e+10 0.000 4.571e+03 ! S.M. Sarathy et al. 2012
iC4H9OH+CH3O=iC4H8OH-3+CH3OH 4.340e+11 0.000 6.458e+03 ! S.M. Sarathy et al. 2012
iC4H9OH+CH3O=iC4H9O+CH3OH 2.300e+10 0.000 2.900e+03 ! S.M. Sarathy et al. 2012
!***************************************** Radical beta-scission reactions **********************************************************
iC4H8OH-1= CH3CHCHOH +CH3 3.37E+18 -3.051 20907.6 ! caculated in this work
PLOG /0.006579 3.37E+18 -3.051 20907.6 / !
PLOG /0.039474 2.94E+22 -3.933 24108.5 / !
PLOG /0.092105 3.67E+24 -4.413 25895.1 / !
PLOG /0.263158 4.23E+27 -5.136 28536.5 / !
PLOG /1.000000 7.61E+31 -6.155 32349.9 / !
PLOG /10.00000 7.70E+39 -8.083 40074.8 / !
PLOG /100.0000 6.44E+45 -9.413 47205.1 / !
! HPL 2.85E+14 0.193 34477.9 / !
iC4H8OH-1= iC3H7CHO +H 1.19E+17 -2.915 21060.9 ! caculated in this work
PLOG /0.006579 1.19E+17 -2.915 21060.9 / !
PLOG /0.039474 2.59E+21 -3.893 24472.5 / !
PLOG /0.092105 4.64E+23 -4.411 26343.3 / !
PLOG /0.263158 5.68E+26 -5.134 28987.8 / !
PLOG /1.000000 1.57E+31 -6.195 32924.7 / !
PLOG /10.00000 2.88E+39 -8.180 40864.0 / !
PLOG /100.0000 6.50E+45 -9.616 48377.6 / !
! HPL 2.94E+13 0.310 35416.8 / !
iC4H8OH-1= iC3H6CHOH +H 7.46E+14 -2.644 21322.3 ! caculated in this work
PLOG /0.006579 7.46E+14 -2.644 21322.3 / !
PLOG /0.039474 3.40E+19 -3.693 24808.1 / !
PLOG /0.092105 8.85E+21 -4.248 26742.8 / !
PLOG /0.263158 2.07E+25 -5.040 29538.3 / !
PLOG /1.000000 9.08E+29 -6.142 33602.1 / !
PLOG /10.00000 6.50E+38 -8.270 41968.5 / !
PLOG /100.0000 6.25E+45 -9.857 50051.9 / !
! HPL 6.85E+11 0.594 36713.8 / !
!************************************iC4H8OH-2 radical****************************************
iC4H8OH-2= iC4H8 +OH 1.02E+08 -0.253 9250.4 ! caculated in this work
PLOG /0.006579 1.02E+08 -0.253 9250.4 / !
PLOG /0.039474 1.86E+10 -0.681 10869.7 / !
PLOG /0.092105 3.77E+11 -0.949 11875.7 / !
PLOG /0.263158 2.80E+13 -1.352 13386.2 / !
PLOG /1.000000 1.63E+16 -1.970 15757.6 / !
PLOG /10.00000 2.56E+22 -3.429 21442.3 / !
PLOG /100.0000 2.18E+28 -4.805 27870.5 / !
! HPL 1.57E+11 0.565 22083.7 / !
iC4H8OH-2= iC3H6CHOH +H 1.13E-09 3.483 11412.5 ! caculated in this work
PLOG /0.006579 1.13E-09 3.483 11412.5 / !
PLOG /0.039474 1.63E-01 1.528 13592.6 / !
PLOG /0.092105 3.97E+02 0.751 15021.3 / !
PLOG /0.263158 4.05E+06 -0.157 17118.7 / !
PLOG /1.000000 4.75E+11 -1.303 20383.5 / !
PLOG /10.00000 4.33E+21 -3.627 28298.1 / !
PLOG /100.0000 1.55E+32 -6.118 38535.4 / !
! HPL 1.09E+10 1.037 32946.6 / !
iC4H8OH-2= iC3H5CH2OH +H 2.33E-16 5.070 12056.3 ! caculated in this work
PLOG /0.006579 2.33E-16 5.070 12056.3 / !
PLOG /0.039474 1.98E-07 2.879 12833.7 / !
PLOG /0.092105 1.47E-03 1.970 13984.8 / !
PLOG /0.263158 3.76E+01 0.963 15851.1 / !
PLOG /1.000000 5.47E+06 -0.190 18752.9 / !
PLOG /10.00000 3.45E+16 -2.433 26200.0 / !
PLOG /100.0000 1.83E+28 -5.218 37262.2 / !
! HPL 7.23E+09 0.964 35247.1 / !
Duplicate
iC4H8OH-2= iC3H5CH2OH +H 2.33E-16 5.070 12056.3 ! caculated in this work
PLOG /0.006579 1.29E-16 5.196 10637.4 / !
PLOG /0.039474 2.88E-08 3.170 11327.5 / !
PLOG /0.092105 2.02E-04 2.268 12588.5 / !
PLOG /0.263158 1.34E+00 1.421 14112.3 / !
PLOG /1.000000 8.76E+04 0.361 16827.1 / !
PLOG /10.00000 3.44E+13 -1.556 23371.4 / !
PLOG /100.0000 3.32E+35 -7.193 42652.4 / !
! HPL 6.50E+11 0.450 36330.4 / !
Duplicate
!************************************iC4H8OH-3 radical*****************************************
!
iC4H8OH-3= C3H6 +CH2OH 1.29E+12 -1.241 14224.8 ! caculated in this work
PLOG /0.006579 1.29E+12 -1.241 14224.8 / !
PLOG /0.039474 1.69E+15 -1.904 16616.1 / !
PLOG /0.092105 1.09E+17 -2.312 18066.1 / !
PLOG /0.263158 3.58E+19 -2.893 20150.9 / !
PLOG /1.000000 1.67E+23 -3.762 23321.4 / !
PLOG /10.00000 4.82E+30 -5.570 30222.6 / !
PLOG /100.0000 4.90E+36 -6.962 36963.3 / !
! HPL 7.08E+15 -0.507 29236.7 / !
iC4H8OH-3= C3H5OH +CH3 3.52E+06 -0.002 14382.7 ! caculated in this work
PLOG /0.006579 3.52E+06 -0.002 14382.7 / !
PLOG /0.039474 3.93E+11 -1.153 17480.0 / !
PLOG /0.092105 1.20E+14 -1.724 19207.0 / !
PLOG /0.263158 2.61E+17 -2.502 21695.9 / !
PLOG /1.000000 8.48E+21 -3.566 25327.3 / !
PLOG /10.00000 1.39E+31 -5.798 33456.3 / !
PLOG /100.0000 1.32E+39 -7.675 41894.3 / !
! HPL 4.50E+15 -0.330 33921.7 / !
iC4H8OH-3= iC3H5CH2OH +H 1.51E-04 2.204 13562.5 ! caculated in this work
PLOG /0.006579 1.51E-04 2.204 13562.5 / !
PLOG /0.039474 3.44E+04 0.141 17593.0 / !
PLOG /0.092105 1.32E+08 -0.719 19678.1 / !
PLOG /0.263158 2.71E+12 -1.744 22495.3 / !
PLOG /1.000000 1.37E+18 -3.104 26692.9 / !
PLOG /10.00000 9.04E+28 -5.716 35832.3 / !
PLOG /100.0000 6.43E+38 -8.044 45871.9 / !
! HPL 2.50E+11 0.601 37099.6 / !
iC4H9O= iC3H7 +CH2O 1.00E+15 0.00 2.159E+04 ! refer to C2H5O=CH2O+CH3 BAT79
iC4H9O= iC3H7CHO +H 2.51E+14 0.00 2.317E+04 ! refer to C2H5O=H+CH3CHO BAT79
!
!****************************************** radical isomerization reactions *****************************************************************
!
iC4H8OH-2 (+m)= iC4H8OH-1 (+m) 1.0E0 0.0 0.0 ! refer to BC4H8OH(+m)=AC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 5 3 /
CHEB / -6.9606000e+00 1.2623000e+00 -1.3268000e-01 /
CHEB / 7.6193000e+00 1.4727000e+00 -4.2712000e-02 /
CHEB / -3.8680000e+00 1.6921000e-01 9.9579000e-02 /
CHEB / -2.2202000e+00 -2.6711000e-01 3.4595000e-02 /
CHEB / -1.0384000e+00 -2.9495000e-01 -2.0037000e-02 /
!
iC4H8OH-2 (+m)= iC4H8OH-3 (+m) 1.0E0 0.0 0.0 ! refer to BC4H8OH(+m)=CC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 5 3 /
CHEB / -6.5541000e+00 2.0414000e+00 -5.3690000e-01 /
CHEB / 8.0978000e+00 1.1828000e+00 1.9798000e-01 /
CHEB / -3.2996000e+00 1.9304000e-01 1.4618000e-01 /
CHEB / -1.9226000e+00 -2.6211000e-01 4.4570000e-02 /
CHEB / -9.5485000e-01 -3.0667000e-01 -2.8223000e-02 /
!
iC4H8OH-3 (+m)= iC4H8OH-1 (+m) 1.0E0 0.0 0.0 ! refer to CC4H8OH(+m)=AC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 5 3 /
CHEB / -4.0248000e+00 9.9078000e-01 -1.5557000e-01 /
CHEB / 6.4976000e+00 1.2820000e+00 -7.0726000e-02 /
CHEB / -3.3253000e+00 3.5732000e-01 7.8697000e-02 /
CHEB / -1.9992000e+00 -1.8361000e-01 6.0787000e-02 /
CHEB / -9.8785000e-01 -2.9849000e-01 -1.4160000e-02 /
!
iC4H9O (+m)= iC4H8OH-1 (+m) 1.0E0 0.0 0.0 ! refer to C4H9O(+m)=AC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 5 3 /
CHEB / -6.9414000e+00 1.0146000e+00 -2.6288000e-01 /
CHEB / 1.6426000e+00 1.5041000e+00 2.4953000e-01 /
CHEB / -4.6246000e+00 8.1772000e-02 7.3117000e-02 /
CHEB / -2.3859000e+00 -3.5454000e-01 1.2760000e-02 /
CHEB / -9.0433000e-01 -2.7337000e-01 -8.5569000e-03 /
!
iC4H9O (+m)= iC4H8OH-2 (+m) 1.0E0 0.0 0.0 ! refer to C4H9O(+m)=BC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 5 3 /
CHEB / -9.9988000e+00 2.4422000e+00 -3.9584000e-01 /
CHEB / 4.1445000e+00 1.3212000e+00 1.7642000e-01 /
CHEB / -4.4543000e+00 8.2525000e-03 7.0224000e-02 /
CHEB / -2.2414000e+00 -3.9610000e-01 2.2490000e-02 /
CHEB / -8.2761000e-01 -2.6233000e-01 6.2600000e-03 /
!
iC4H9O (+m)= iC4H8OH-3 (+m) 1.0E0 0.0 0.0 ! refer to C4H9O(+m)=CC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 5 3 /
CHEB / -5.5871000e+00 2.8247000e+00 -3.8042000e-01 /
CHEB / 1.6412000e+00 5.0500000e-01 2.1023000e-01 /
CHEB / -4.3607000e+00 -1.7857000e-01 5.1107000e-02 /
CHEB / -2.0344000e+00 -3.3644000e-01 -2.5833000e-02 /
CHEB / -7.4279000e-01 -2.1199000e-01 -4.0130000e-02 /
!
!********************************************** radical + O2 = aldehyde/enol ******************************************
iC4H8OH-1+O2<=>iC3H7CHO+HO2 3.780E+20 -2.429 3090. ! ref: da Silva sC2H4OH +O2 =CH3CHO
PLOG / 0.001 5.260E+17 -1.637 838. /
PLOG / 0.01 5.260E+17 -1.637 838. /
PLOG / 0.1 5.260E+17 -1.637 838. /
PLOG / 1.0 5.280E+17 -1.638 839. /
PLOG / 10.0 1.540E+18 -1.771 1120. /
PLOG / 100.0 3.780E+20 -2.429 3090. /
iC3H6CHOH+HO2=iC4H8OH-1+O2 2.11E+06 1.62 15440 !2009 da Silva and Bozzelli C2H3OH+HO2 calculation
O2+iC4H9O=HO2+iC3H7CHO 3.61E+11 0.0 0.0 !O2+C4H9O=HO2+C3H7CHO 2011 Hansen & Harper & Green
iC4H8OH-2+O2=iC3H6CHOH+HO2 1.30E+12 0.000 5.000E+03 ! BC4H8OH+O2=C4H7OH1-1+HO2 2010 Black & Curran & Pichon & Simmie & Zhukov
REV/ 3.83E+14 -0.540 2.450E+04 / !
iC3H5CH2OH+H<=>CH3+C3H5OH 6.26e+13 0.0 4.50e3
!
!********************************************** reactions of C2H5CHO (Propanal) *************************************************
!------------------ most of reaction involved in the submechanism of propanal are from P.S.Veloo et al. propanal oxidation Proc.Combust.Inst.(2012)
!!-------------------------------------- unimolecular reactions ----------------------------------------------------------
C2H5CHO<=>CH3+CH2CHO 7.00E+15 0 81703 !1992BAU/COB411-429,
C2H5CHO<=>C2H4+CH2O 5.13E+13 0 63062.7 !1975HOL/SCO1849, OXETANE DECOMP.
C2H5CHO<=>C2H5CO+H 8.00E+15 0 87676.3 !2005TRO8320-8328
C2H5CHO<=>C2H5+HCO 2.45E+15 0 72864.5 !1990LIF/TAM2966, PRDTS NON-SPECIFIC
C2H5CHO=CH3CHCHO +H 5.00E+15 0.0 9.499E+04 !R2
C2H5CHO=CH2CH2CHO+H 8.00E+15 0.0 9.800E+04 !r3
!
!-------------------------------------- H-abstraction reactions ---------------------------------------------------------
C2H5CHO+H=C2H5CO+H2 1.200E+14 0.00 7000.0 !Yasunaga et al., Int.J.chem.Kinet., 40 (2008) 73-102
C2H5CHO+H=CH3CHCHO+H2 1.300E+06 2.4 4.471E+03 !2 anc7, secondary
C2H5CHO+H=CH2CH2CHO+H2 0.950E+05 2.75 6.280E+03 !2 anc7, primary f
C2H5CHO+H=CH3CHO+CH3 5.200E+12 0.00 0.0 !EST
C2H5CHO+O=C2H5CO+OH 5.850E+12 0.00 1808.0 !(BAULch92)
C2H5CHO+O=CH3CHCHO+OH 4.770E+04 2.71 2.106E+03 !2 anc7, secondary
C2H5CHO+O=CH2CH2CHO+OH 0.950E+05 2.68 3.716E+03 !2 anc7, primary f
C2H5CHO+OH<=>C2H5CO+H2O 2.690E+10 0.760 -3.400E+02 !Mani Sarathy 2012
C2H5CHO+OH=CH3CHCHO+H2O 4.680E+07 1.61 -3.500E+01 !2 rnc7, secondary
C2H5CHO+OH=CH2CH2CHO+H2O 0.525E+10 0.97 1.590E+03 !2 rnc7, primary;
C2H5CHO+HO2=C2H5CO+H2O2 3.100E+12 0.00 11920.0 !(BAULch92)
C2H5CHO+HO2=CH3CHCHO+H2O2 5.600E+12 0.00 1.769E+04 !2 anc7, secondary
C2H5CHO+HO2=CH2CH2CHO+H2O2 0.850E+13 0.00 2.044E+04 !2 anc7, primary f
C2H5CHO+CH3=C2H5CO+CH4 1.700E+12 0.00 8440.0 !(BEELY/HUNT76)
C2H5CHO+CH3=CH3CHCHO+CH4 2.705E+04 2.26 7.287E+03 !2 anc7, secondary
C2H5CHO+CH3=CH2CH2CHO+CH4 0.450E-01 3.65 7.154E+03 !2 anc7, primary f
C2H5CHO+HCO=C2H5CO+CH2O 1.700E+12 0.00 8440.0 !idem ch3cho+ch3
C2H5CHO+HCO=CH3CHCHO+CH2O 2.705E+04 2.26 7.287E+03
C2H5CHO+HCO=CH2CH2CHO+CH2O 0.450E-01 3.65 7.154E+03
C2H5CHO+CH3O=C2H5CO+CH3OH 1.150E+11 0.00 1280.0 !26 anc7: aldehydic
C2H5CHO+CH3O=CH3CHCHO+CH3OH 5.600E+12 0.00 1.769E+04
C2H5CHO+CH3O=CH2CH2CHO+CH3OH 0.850E+13 0.00 2.044E+04
C2H5CHO+C2H5=C2H5CO+C2H6 1.700E+12 0.00 8440.0 !idem ch3
C2H5CHO+C2H5=CH3CHCHO+C2H6 2.705E+04 2.26 7.287E+03
C2H5CHO+C2H5=CH2CH2CHO+C2H6 0.450E-01 3.65 7.154E+03
C2H5CHO+C2H3=C2H5CO+C2H4 1.700E+12 0.00 8440.0 !idem ch3
C2H5CHO+C2H3=CH3CHCHO+C2H4 2.705E+04 2.26 7.287E+03
C2H5CHO+C2H3=CH2CH2CHO+C2H4 0.450E-01 3.65 7.154E+03
C2H5CHO+O2=C2H5CO+HO2 2.000E+13 0.50 4.220E+04 !
C2H5CHO+O2=CH3CHCHO+HO2 4.000E+13 0.00 4.769E+04 !
C2H5CHO+O2=CH2CH2CHO+HO2 4.000E+13 0.00 5.087E+04 !
!
!------------------------------------- decomposition of radical -------------------------------------------------------------
C2H5CO=CH2CO+CH3 2.745E+09 1.41 3.583E+04 !
C2H5CO+M=C2H5+CO+M 8.640E+15 0.00 14400.0 !(WILK89) IDEM CH3CO+M
CH3CHCHO=CH3CHCO+H 1.345E+13 -0.17 3.346E+04
CH3CHCHO=C2H3CHO+H 4.164E+12 -0.02 3.421E+04
CH3CHCHO+O2=C2H3CHO+HO2 2.725E+11 0.00 7.240E+03
CH3CHCHO+O2=CH3CHCO+HO2 1.810E+11 0.00 1.840E+03
C3H6+O=CH3CHCO+H+H 2.500E+07 1.76 7.600E+01
!------------------------------------- reactions of C2H3CHO, Acrolein (CH2=CHCHO) -----------------------------------------------------
C2H3CHO+O2 = C2H3CO+HO2 3.000E+13 0.000 39100.00 ! refer to CH3CHO+O2 = CH3CO+HO2 92BAU/COB ywh
C2H3CHO+H<=>C2H3CO+H2 1.340E+13 0.000 3.300E+03 ! Sarathy
C2H3CHO+OH=H2O+C2H3CO 4.200E+12 0.00 500.0 ! ALD 5333
C2H3CHO+HO2=H2O2+C2H3CO 2.800E+12 0.00 13600.0 ! ALD 5329
C2H3CHO+CH3=CH4+C2H3CO 2.000E-06 5.60 2500.0 ! ALD 5335
C2H3CHO+C2H5=C2H3CO+C2H6 5.010E+10 0.00 6280.0 ! PETER ET AL., ACTACHIM. HUNG., 108 (1981)
C2H3CHO=C2H3+HCO 2.450E+16 0.00 84128.0 ! P.S.Veloo 2012
C2H3CHO+O=C2H3CO+OH 5.010E+12 0.00 1790.0 ! P.S.Veloo 2012
C2H3CHO+C2H3=C2H4+C2H3CO 1.740E+12 0.00 8440.0 ! P.S.Veloo 2012
C2H3CHO+aC3H5=C3H6+C2H3CO 1.000E+12 0.00 8000.0 ! P.S.Veloo 2012
C2H3CO+M=>C2H3+CO+M 8.600E+15 0.00 23000.0 ! P.S.Veloo 2012
H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ ! P.S.Veloo 2012
C2H3CO+HO2=C2H3+CO2+OH 2.000E+13 0.00 0.0 ! P.S.Veloo 2012
!
!------------------------------------------------------------------------------------------------------------------------
!
!************************************ reactions of C3H6OH-2 (CH3(CH*)CH2OH) ****************************************************************
!
C3H6OH-2=C3H6+OH 1 0 0 ! refer to BC4H8OH=C4H81+OH
PLOG /0.006579 3.85E+18 -3.363 14183.8 / ! refer to BC4H8OH=C4H81+OH
PLOG /0.039474 2.64E+21 -3.940 16418.6 / ! refer to BC4H8OH=C4H81+OH
PLOG /0.092105 1.04E+23 -4.284 17747.3 / ! refer to BC4H8OH=C4H81+OH
PLOG /0.263158 2.11E+25 -4.800 19737.0 / ! refer to BC4H8OH=C4H81+OH
PLOG /1.000000 7.99E+28 -5.636 22908.3 / ! refer to BC4H8OH=C4H81+OH
PLOG /10.00000 2.82E+40 -8.579 33125.2 / ! refer to BC4H8OH=C4H81+OH
PLOG /100.0000 1.44E+43 -9.042 37584.7 / ! refer to BC4H8OH=C4H81+OH
!
C3H6OH-2=CH3CHCHOH+H 1 0 0 ! refer to BC4H8OH=C4H7OH1-1+H
PLOG /0.006579 5.22E+15 -3.599 17405.5 / ! refer to BC4H8OH=C4H7OH1-1+H
PLOG /0.039474 9.68E+19 -4.419 19818.5 / ! refer to BC4H8OH=C4H7OH1-1+H
PLOG /0.092105 1.43E+22 -4.850 21320.2 / ! refer to BC4H8OH=C4H7OH1-1+H
PLOG /0.263158 2.13E+25 -5.524 23741.3 / ! refer to BC4H8OH=C4H7OH1-1+H
PLOG /1.000000 8.39E+29 -6.542 27565.3 / ! refer to BC4H8OH=C4H7OH1-1+H
PLOG /10.00000 4.69E+46 -10.723 41946.9 / ! refer to BC4H8OH=C4H7OH1-1+H
PLOG /100.0000 1.18E+53 -12.060 49931.7 / ! refer to BC4H8OH=C4H7OH1-1+H
!
C3H6OH-2=C3H5OH+H 1 0 0 ! refer to BC4H8OH=C4H7OH2-1+H
PLOG /0.006579 1.25E+14 -3.536 19014.0 / ! refer to BC4H8OH=C4H7OH2-1+H
PLOG /0.039474 1.10E+19 -4.498 21126.6 / ! refer to BC4H8OH=C4H7OH2-1+H
PLOG /0.092105 4.18E+21 -5.014 22683.9 / ! refer to BC4H8OH=C4H7OH2-1+H
PLOG /0.263158 1.34E+25 -5.744 25149.9 / ! refer to BC4H8OH=C4H7OH2-1+H
PLOG /1.000000 1.41E+30 -6.837 29140.9 / ! refer to BC4H8OH=C4H7OH2-1+H
PLOG /10.00000 1.74E+48 -11.321 44481.2 / ! refer to BC4H8OH=C4H7OH2-1+H
PLOG /100.0000 1.08E+56 -12.992 53658.3 / ! refer to BC4H8OH=C4H7OH2-1+H
!
C3H6OH-2+O2= CH3CHCHOH +HO2 1.30E+12 0.000 5.000E+03 ! refer to BC4H8OH+O2=C4H7OH1-1+HO2 Curran et al.
REV/ 3.83E+14 -0.540 2.450E+04 / ! refer to BC4H8OH+O2=C4H7OH1-1+HO2 Curran et al.
C3H6OH-2+O2= C3H5OH +HO2 1.30E+12 0.000 5.000E+03 ! refer to BC4H8OH+O2=C4H7OH2-1+HO2 Curran et al.
REV/ 4.75E+11 0.213 2.015E+04 / ! refer to BC4H8OH+O2=C4H7OH2-1+HO2 Curran et al.
!
!************************************ reactions of iC3H7CHO (iso-butananl) and iC3H6CHOH (iso-butenol)****************************************
!
iC3H7CHO=iC3H7CO+H 5.00E+15 0.0 85000.0 !propanal 1HA
iC3H7CHO=iC3H7+HCO 1.129E+17 -0.03 7.976E+04
iC3H7+HCO(+M)=iC3H7CHO(+M) 1.800E+13 0.000 0.00 ! refer to CH3 + HCO (+M) = CH3CHO (+M) TS1, RRKM ywh
LOW / 2.200E+48 -9.588 5100.00 /
TROE / 0.6173 13.076 2078. 5093. /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
C2H2/3.00/ C2H4/3.00/
iC3H7CHO=tC3H6CHO+H 2.304E+18 -0.91 9.200E+04
rev / 2.000E+14 0.00 0.000E+00 /
iC3H6CHOH(+m)=iC3H7CHO(+m) 1.0E0 0.0 0.0 ! refer to C4H7OH1-1(+m)=C3H7CHO(+m) Niles Hansen
TCHEB / 280.0 2000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 4 4 /
CHEB / -1.0685000e+01 2.2888000e-01 -3.3032000e-02 2.0907000e-04 /
CHEB / 1.6820000e+01 4.3045000e-01 -5.8800000e-02 -6.8637000e-04 /
CHEB / -3.9390000e-01 3.5733000e-01 -4.0178000e-02 -3.2348000e-03 /
CHEB / -3.2316000e-01 2.6046000e-01 -1.7788000e-02 -5.5452000e-03 /
iC3H6CHOH+H(+m)=iC3H7CHO+H(+m) 1.0E0 0.0 0.0 ! refer to C2H3OH + H(+m)=CH3CHO +H(+m) Niles Hansen
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 5 3 /
CHEB / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 /
CHEB / 1.0258000e+00 8.8111000e-01 1.1329000e-01 /
CHEB / -1.0827000e-01 1.5423000e-01 1.0637000e-01 /
CHEB / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 /
CHEB / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 /
iC3H6CHOH+HO2(+m)=iC3H7CHO+HO2(+m) 1.0E0 0.0 0.0 !refer: 2011 Hansen & Harper & Green
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 /
CHEB / 5 3 /
CHEB / 1.1686000e+01 -8.9255000e-01 -1.8968000e-01 /
CHEB / 1.0258000e+00 8.8111000e-01 1.1329000e-01 /
CHEB / -1.0827000e-01 1.5423000e-01 1.0637000e-01 /
CHEB / -1.1460000e-01 -6.6920000e-02 1.3608000e-02 /
CHEB / -4.7884000e-02 -6.4850000e-02 -2.4835000e-02 /
iC3H7CHO +H=iC3H7CO +H2 1.31E+05 2.58 1.22E+03 ! refer to CH3CHO+H<=>CH3CO+H2 Harding J. Phys. Chem., Vol. 114, No. 2, 2010
iC3H7CHO +OH=iC3H7CO +H2O 2.350E+10 0.730 -1110.00 ! refer to CH3CHO+OH = CH3CO+H2O 92BAU/COB ywh maybe too fast
iC3H7CHO+HO2<=>iC3H7CO+H2O2 3.000e+12 0.000 1.192e+04 ! P.S.Veloo 2012
iC3H7CHO+CH3 = iC3H7CO+CH4 2.000E-06 5.600 2460.00 ! refer to CH3CHO+CH3 = CH3CO+CH4 92BAU/COB
iC3H7CHO+O<=>iC3H7CO+OH 5.800E+12 0.000 1800.00 ! refer to CH3CHO+O = CH3CO+OH 92BAU/COB
iC3H7CHO+O2<=>iC3H7CO+HO2 3.000E+13 0.000 39100.00 ! refer to CH3CHO+O2 = CH3CO+HO2 92BAU/COB
iC3H7CHO+HCO=iC3H7CO+CH2O 3.980E+12 0.00 8.700E+03
iC3H7CHO+OH<=>iC3H6CHO+H2O 3.120e+06 2.000 -2.980e+02 ! H.J.Curran 2002
iC3H7CHO+HO2<=>iC3H6CHO+H2O2 2.740e+04 2.550 1.550e+04 ! H.J.Curran 2002
iC3H7CHO+H=iC3H6CHO+H2 1.80E+06 2.54 6760.0 ! refer to iC4H10+H = iC4H9+H2 TS4
iC3H7CHO+H=tC3H6CHO+H2 6.00E+05 2.40 2580.0 ! refer to iC4H10+H = tC4H9+H2 TS4
iC3H7CHO+OH=tC3H6CHO+H2O 5.73E+10 0.51 64.0 ! refer to iC4H10+OH = tC4H9+H2O TS4
iC3H7CHO+HO2<=>tC3H6CHO+H2O2 8.000e+10 0.000 1.192e+04
iC3H7CHO+CH3=tC3H6CHO+CH4 1.000e+11 0.00 7900.0 !2 rnc7, anc7 tert
iC3H6CHO=C3H6+HCO 1.031E+15 -0.62 2.317E+04 ! p.s.veloo
iC3H6CHO=C2H3CHO+CH3 2.425E+13 -0.27 2.247E+04 ! p.s.veloo
!--------------------------------------- Reactions of iC3H5CHO (Methacrolein) ----------------------------------------------------------------
tC3H6CHO (+M) = iC3H5CHO+H(+M) 8.30E+13 0.00 38150.4 ! TS4 600cm-1 tC4H9(+M) = iC4H8+H(+M) ywh
LOW / 1.90E+41 -7.36 36631.7 /
TROE / 0.293 649.0 60000.0 3425.9 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
tC3H6CHO+O2=>CH3COCH3+CO+OH 4.000e-01 3.880 1.362e+04 ! c2h5+o2 galway
tC3H6CHO+O=>CH3COCH3+HCO 4.8000E+13 0.00 0.0 ! ic3h7+o
tC3H6CHO+O2=iC3H5CHO+HO2 1.380E+12 0.00 1.520E+04
tC3H6CHO+CH3=iC3H5CHO+CH4 3.010E+12 -0.32 -1.310E+02
rev / 2.207E+15 -0.85 6.790E+04 /
iC3H5CHO+OH<=>iC3H5CO+H2O 2.690e+10 0.760 -3.400e+02
iC3H5CHO+HO2=iC3H5CO+H2O2 1.000E+12 0.00 1.192E+04
rev / 3.756E+12 -0.33 1.200E+04 /
iC3H5CHO+CH3=iC3H5CO+CH4 3.980E+12 0.00 8.700E+03
rev / 1.519E+13 0.00 2.557E+04 /
iC3H5CHO+O=iC3H5CO+OH 7.180E+12 0.00 1.389E+03
rev / 4.608E+11 0.00 1.568E+04 /
iC3H5CHO+O2=iC3H5CO+HO2 2.000E+13 0.00 4.070E+04
rev / 5.309E+10 0.33 -3.940E+02 /
iC3H5CHO+H=iC3H5CO+H2 2.600E+12 0.00 2.600E+03
rev / 3.799E+11 0.00 1.899E+04 /
iC3H5CHO+H(+M) = iC3H6CHO(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H=nC3H7) TS5 600 cm-1 iC4H8+H(+M) = iC4H9(+M
LOW / 6.26E+38 -6.66 7000.0 /
TROE / 1.000 1000.0 1310.0 48097.0 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
iC3H5CO=CH3CCH2+CO 4.780E+12 0.00 2.747E+04
!--------------------------------- reactions of iC4H7O ----------------------------------------------------------------------------------
iC4H7O<=>iC3H5CHO+H 5.000e+13 0.000 2.910e+04
iC4H7O+HO2<=>iC3H5CHO+H2O2 3.000e+11 0.000 0.000e+00
iC4H7O+CH3<=>iC3H5CHO+CH4 2.400e+13 0.000 0.000e+00
iC4H7O+O<=>iC3H5CHO+OH 6.000e+12 0.000 0.000e+00
iC4H7O+OH<=>iC3H5CHO+H2O 1.810e+13 0.000 0.000e+00
iC4H7O+H<=>iC3H5CHO+H2 1.990e+13 0.000 0.000e+00
!------------------------------ reactions of iC3H6CO(Dimethylketene) -------------------------------------------------------------------
iC3H6CO+OH=iC3H7+CO2 1.730E+12 0.00 -1.010E+03
rev / 2.577E+14 -0.43 5.548E+04 /
!iC3H7+OH=C3H6+H2O 2.410E+13 0.00 0.000E+00
! rev / 2.985E+12 0.57 8.382E+04 /
iC3H6CO+H=iC3H7+CO 4.400E+12 0.00 1.459E+03
iC3H6CO+O=CH3COCH3+CO 3.200E+12 0.00 -4.370E+02
iC3H6CO+H<=>tC3H6CHO 1.300e+13 0.000 4.800e+03
!########################################################################################################################
! submechanism of sec-butanol #
!########################################################################################################################
! *
!******************************************** UNIMOLECULAR REACTIONS **************************************************** *
!******************************************** C-C bond dissociation ***************************************************
!
sC4H9OH= C2H5 +sC2H4OH 3.19E+69 -16.242 101306.6 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006578947 3.19E+69 -16.242 101306.6 /
PLOG /0.039473684 3.06E+80 -19.017 112560.9 /
PLOG /0.092105263 7.57E+78 -18.435 112843.3 /
PLOG /0.263157895 1.26E+75 -17.219 111944.4 /
PLOG /1.000000000 4.57E+63 -13.801 106343.1 /
PLOG /10.00000000 2.12E+47 -8.9612 97966.30 /
PLOG /100.0000000 2.00E+37 -6.0150 92556.75 /
! high pressure limit 6.04E+26 -2.9750 86255.11 /
sC4H9OH= CH3 +iC3H6OH 2.21E+108 -27.718 129962.6 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006578947 2.21E+108 -27.718 129962.6 /
PLOG /0.039473684 2.32E+102 -25.660 129343.6 /
PLOG /0.092105263 3.78E+113 -28.592 140289.9 /
PLOG /0.263157895 1.01E+107 -26.536 138037.1 /
PLOG /1.000000000 5.18E+95 -23.120 132975.5 /
PLOG /10.00000000 4.86E+70 -15.748 119495.6 /
PLOG /100.0000000 7.90E+45 -8.5717 104615.2 /
! high pressure limit 1.89E+25 -2.6574 91510.66
!
sC4H9OH= CH3 +C3H6OH-1 1.95E+100 -25.358 122769.3 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006578947 1.95E+100 -25.358 122769.3 /
PLOG /0.039473684 1.69E+97 -24.146 124072.7 /
PLOG /0.092105263 2.17E+99 -24.562 127725.9 /
PLOG /0.263157895 3.05E+94 -23.004 126578.2 /
PLOG /1.000000000 5.90E+77 -18.103 116966.3 /
PLOG /10.00000000 1.40E+53 -10.851 103792.0 /
PLOG /100.0000000 1.19E+38 -6.4387 95461.11 /
! high pressure limit 7.66E+23 -2.3364 86982.03
!
sC4H9OH(+M)<=>OH+sC4H9(+M) 6.4300e+022 -1.865 9.6229e+04 ! S.M.Sarathy et al. 2012
low /1.9022e+078 -17.503 1.0835e+05 / ! S.M.Sarathy et al. 2012
troe /8.6766e-05 2.9341e+02 1.9749e+04 1.6746e+03 / ! S.M.Sarathy et al. 2012
!
!********************************************* C-H bond dissociation **********************************************************************
!
sC4H9OH(+M)<=>H+sC4H8OHm(+M) 1.3300e+016 0.017 1.0243e+05 ! S.M.Sarathy et al. 2012
low /5.2180e+066 -14.289 1.1384e+05 / ! S.M.Sarathy et al. 2012
troe /8.9358e-02 3.3651e+02 7.8352e+09 1.6632e+03 / ! S.M.Sarathy et al. 2012
sC4H9OH(+M)<=>H+sC4H8OH-1(+M) 8.8600e+018 -0.818 9.4238e+04 ! S.M.Sarathy et al. 2012
low /6.4242e+075 -16.831 1.0646e+05 / ! S.M.Sarathy et al. 2012
troe /1.0896e-01 8.6767e+01 5.7087e+09 2.4392e+03 / ! S.M.Sarathy et al. 2012
sC4H9OH(+M)<=>H+sC4H8OH-2(+M) 3.6300e+020 -1.323 1.0210e+05 ! S.M.Sarathy et al. 2012
low /2.7063e+071 -15.706 1.1357e+05 / ! S.M.Sarathy et al. 2012
troe /1.8033e-01 2.7439e+02 1.0791e+07 2.1480e+03 / ! S.M.Sarathy et al. 2012
sC4H9OH(+M)<=>H+sC4H8OH-3(+M) 1.3100e+016 0.018 1.0183e+05 ! S.M.Sarathy et al. 2012
low /1.7414e+067 -14.434 1.1335e+05 / ! S.M.Sarathy et al. 2012
troe /1.6051e-01 2.8587e+02 1.5444e+06 2.0576e+03 / ! S.M.Sarathy et al. 2012
sC4H9OH(+M)<=>H+sC4H9O(+M) 2.2000e+014 0.245 1.0485e+05 ! S.M.Sarathy et al. 2012
low /8.5970e+062 -13.509 1.1589e+05 / ! S.M.Sarathy et al. 2012
troe /4.8822e-01 2.7191e+01 2.1032e+10 2.2461e+06 / ! S.M.Sarathy et al. 2012
!
!******************************************* H2O elimination reactions ********************************************************************
!
sC4H9OH= C4H81+H2O 3.28E+95 -24.082 110048.0016 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 3.28E+95 -24.082 110048.0016 /
PLOG /0.039474 2.20E+88 -21.789 108374.8147 /
PLOG /0.092105 8.40E+82 -20.144 106083.2663 /
PLOG /0.263158 6.00E+74 -17.713 102118.3747 /
PLOG /1.000000 3.10E+62 -14.100 95467.48609 /
PLOG /10.00000 1.92E+29 -4.5593 74436.7702 /
PLOG /100.0000 7.93E+17 -1.2484 67887.47885 /
! high pressure limit 1.62E+08 1.5449 62006.54204
!
sC4H9OH= C4H82+H2O 2.81E+96 -24.458 111548.0892 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model (trans-2-butene)
PLOG /0.006579 2.81E+96 -24.458 111548.0892 /
PLOG /0.039474 2.16E+89 -22.173 109997.8492 /
PLOG /0.092105 1.32E+84 -20.580 107910.792 /
PLOG /0.263158 9.65E+75 -18.147 104019.3157 /
PLOG /1.000000 9.70E+53 -11.827 89882.09348 /
PLOG /10.00000 1.39E+40 -7.6879 83620.0531 /
PLOG /100.0000 2.10E+17 -1.1548 68865.08833 /
! high pressure limit 6.95E+06 1.86684 62506.67261
DUPLICATE
sC4H9OH= C4H82+H2O 3.07E+97 -24.733 112515.1479 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model (cis-2-butene)
PLOG /0.006579 3.07E+97 -24.733 112515.1479 /
PLOG /0.039474 3.17E+90 -22.483 111062.4788 /
PLOG /0.092105 2.04E+85 -20.896 108983.2267 /
PLOG /0.263158 3.15E+67 -15.772 97534.13369 /
PLOG /1.000000 1.32E+65 -14.909 98695.40467 /
PLOG /10.00000 1.70E+35 -6.3112 79850.44968 /
PLOG /100.0000 1.87E+17 -1.1152 69170.46834 /
! high pressure limit 3.91E+09 1.10406 64576.15245
DUPLICATE
!
!******************************************* H atom abstraction reactions ****************************************************************
!
sC4H9OH+H=sC4H8OHm+H2 5.68E+06 2.210 7.50E+03 ! 2011 Green model CBS-QB3 caculation
sC4H9OH+H=sC4H8OH-1+H2 4.14E+05 2.340 2.68E+03 ! 2011 Green model CBS-QB3 caculation
sC4H9OH+H=sC4H8OH-2+H2 8.65E+05 2.300 4.68E+03 ! 2011 Green model CBS-QB3 caculation
sC4H9OH+H=sC4H8OH-3+H2 1.68E+06 2.210 9.58E+03 ! 2011 Green model CBS-QB3 caculation
sC4H9OH+H=sC4H9O+H2 5.01E+04 2.640 7.15E+03 ! 2011 Green model CBS-QB3 caculation
!
sC4H9OH+OH<=>sC4H8OHm+H2O 2.310E+00 3.700 -2.946E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+OH<=>sC4H8OH-1+H2O 1.805E+03 2.890 -2.611E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+OH<=>sC4H8OH-2+H2O 1.540E+00 3.700 -3.736E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+OH<=>sC4H8OH-3+H2O 5.170E+06 1.806 1.248E+01 ! S.M.Sarathy et al. 2012
sC4H9OH+OH<=>sC4H9O+H2O 5.880E+02 2.820 -5.850E+02 ! S.M.Sarathy et al. 2012
!
sC4H9OH+CH3=CH4+sC4H8OHm 1.42e+00 3.60 11.05e+03 ! 2011 Green model CBS-QB3 caculation
sC4H9OH+CH3=CH4+sC4H8OH-1 3.89e-01 3.53 4.01e+03 ! 2011 Green model CBS-QB3 caculation
sC4H9OH+CH3=CH4+sC4H8OH-2 1.21e+01 3.43 9.58e+03 ! 2011 Green model CBS-QB3 caculation
sC4H9OH+CH3=CH4+sC4H8OH-3 1.59e+00 3.62 13.43e+03 ! 2011 Green model CBS-QB3 caculation
sC4H9OH+CH3=CH4+sC4H9O 1.53e-02 3.92 7.89e+03 ! 2011 Green model CBS-QB3 caculation
!
sC4H9OH+O<=>sC4H8OHm+OH 9.810E+05 2.430 4.750E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+O<=>sC4H8OH-1+OH 7.250E+04 2.470 8.760E+02 ! S.M.Sarathy et al. 2012
sC4H9OH+O<=>sC4H8OH-2+OH 1.440E+05 2.610 3.029E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+O<=>sC4H8OH-3+OH 9.810E+05 2.430 4.750E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+O<=>sC4H9O+OH 1.460E-03 4.730 1.727E+03 ! S.M.Sarathy et al. 2012
!
sC4H9OH+HO2<=>sC4H8OHm+H2O2 1.130E-02 4.520 1.385E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+HO2<=>sC4H8OH-1+H2O2 1.250E-05 5.260 7.468E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+HO2<=>sC4H8OH-2+H2O2 7.510E-03 4.520 1.471E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+HO2<=>sC4H8OH-3+H2O2 4.140E-04 4.760 1.505E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+HO2<=>sC4H9O+H2O2 6.470E-07 5.300 1.053E+04 ! S.M.Sarathy et al. 2012
!
sC4H9OH+HCO<=>sC4H8OHm+CH2O 1.020E+05 2.500 1.844E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+HCO<=>sC4H8OH-1+CH2O 5.000E+06 1.900 1.700E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+HCO<=>sC4H8OH-2+CH2O 5.160E+05 2.250 1.676E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+HCO<=>sC4H8OH-3+CH2O 1.020E+05 2.500 1.844E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+HCO<=>sC4H9O+CH2O 3.400E+04 2.500 1.350E+04 ! S.M.Sarathy et al. 2012
!
sC4H9OH+CH2OH<=>sC4H8OHm+CH3OH 1.010E+01 2.950 1.397E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+CH2OH<=>sC4H8OH-1+CH3OH 3.000E+01 2.950 1.200E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+CH2OH<=>sC4H8OH-2+CH3OH 1.530E+01 3.110 1.221E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+CH2OH<=>sC4H8OH-3+CH3OH 1.010E+01 2.950 1.397E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+CH2OH<=>sC4H9O+CH3OH 1.200E+02 2.760 1.080E+04 ! S.M.Sarathy et al. 2012
!
sC4H9OH+CH3O<=>sC4H8OHm+CH3OH 2.170E+11 0.000 6.458E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+CH3O<=>sC4H8OH-1+CH3OH 7.500E+10 0.000 4.500E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+CH3O<=>sC4H8OH-2+CH3OH 3.020E+10 0.180 4.703E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+CH3O<=>sC4H8OH-3+CH3OH 2.170E+11 0.000 6.458E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+CH3O<=>sC4H9O+CH3OH 2.300E+10 0.000 2.900E+03 ! S.M.Sarathy et al. 2012
!
sC4H9OH+C2H5<=>sC4H8OHm+C2H6 5.010E+10 0.00 1.340E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+C2H5<=>sC4H8OH-1+C2H6 1.010E+11 0.00 7.900E+03 ! S.M.Sarathy et al. 2012
sC4H9OH+C2H5<=>sC4H8OH-2+C2H6 5.010E+10 0.00 1.040E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+C2H5<=>sC4H8OH-3+C2H6 5.010E+10 0.00 1.340E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+C2H5<=>sC4H9O+C2H6 1.670E10 0.00 1.340E+04 ! S.M.Sarathy et al. 2012
!
sC4H9OH+O2 = HO2+sC4H8OHm 3.000E+13 0.000 5.234E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+O2 = HO2+sC4H8OH-1 1.000E+13 0.000 4.680E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+O2 = HO2+sC4H8OH-2 2.000E+13 0.000 4.980E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+O2 = HO2+sC4H8OH-3 3.000E+13 0.000 5.234E+04 ! S.M.Sarathy et al. 2012
sC4H9OH+O2 = HO2+sC4H9O 1.000E+13 0.000 5.634E+04 ! S.M.Sarathy et al. 2012
!
!*************************** radical beta-scission reactions *************************************************************
!
!********************************************* sC4H8OHm radical **********************************************************
!
sC4H8OHm=C4H7OH1-2+H 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 1.777E+05 -0.2149 13412.981 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 1.348E+09 -1.0160 15882.245 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 1.010E+11 -1.4071 17229.618 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 4.679E+10 -1.1571 16861.591 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 7.244E+13 -1.8412 19531.167 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 1.960E+27 -5.2253 31052.700 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 1.678E+41 -8.7345 44200.411 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
sC4H8OHm=C4H81+OH 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 4.198E+10 -1.0247 12648.680 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 8.146E+13 -1.7417 15115.323 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 4.230E+14 -1.8402 15817.759 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 4.577E+16 -2.2865 17550.410 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 4.478E+16 -2.1344 17776.414 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 4.395E+22 -3.5281 23561.555 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 1.521E+39 -7.8462 38482.757 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
sC4H8OHm=C2H3OH+C2H5 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 1.723E+09 -0.7454 12859.728 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 1.220E+10 -0.7580 13294.787 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 2.456E+11 -1.0132 14324.745 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 1.851E+13 -1.4024 15886.346 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 2.708E+19 -2.9425 21095.762 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 7.417E+26 -4.7093 28026.730 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 3.747E+40 -8.2169 40679.679 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
!********************************************* sC4H8OH-1 radical **********************************************************
!
sC4H8OH-1=C4H7OH1-2+H 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 1.61E+21 -5.266 22642.2 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 5.49E+25 -6.164 25610.9 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 1.36E+28 -6.663 27396.9 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 3.02E+31 -7.391 30059.0 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 1.90E+36 -8.472 34117.7 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 1.64E+53 -12.761 48388.5 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 5.84E+60 -14.413 56993.2 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
sC4H8OH-1=C4H7OH2-2+H 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 1.61E+21 -5.266 22642.2 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 5.49E+25 -6.164 25610.9 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 1.36E+28 -6.663 27396.9 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 3.02E+31 -7.391 30059.0 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 1.90E+36 -8.472 34117.7 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 1.64E+53 -12.761 48388.5 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 5.84E+60 -14.413 56993.2 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
sC4H8OH-1=iC3H5OH+CH3 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 9.386E+12 -1.6518 15538.932 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 4.818E+15 -2.1900 17654.785 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 1.964E+17 -2.5354 18969.956 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 1.529E+16 -2.1034 18143.217 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 1.832E+24 -4.1889 24738.198 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 1.142E+30 -5.4983 30487.268 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 8.633E+47 -10.1979 45736.900 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
sC4H8OH-1=C2H5COCH3+H 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 3.389E+12 -1.7480 15424.134 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 5.983E+13 -1.7480 17648.140 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 4.638E+16 -2.5870 18813.820 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 6.582E+18 -3.0596 20676.125 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 1.044E+22 -3.7864 23551.859 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 1.206E+29 -5.4592 30194.058 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 1.004E+42 -8.7404 42338.519 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
!********************************************** sC4H8OH-2 radical ********************************************************
sC4H8OH-2=C4H82+OH 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 3.85E+18 -3.363 14183.8 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 2.64E+21 -3.940 16418.6 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 1.04E+23 -4.284 17747.3 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 2.11E+25 -4.800 19737.0 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 7.99E+28 -5.636 22908.3 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 2.82E+40 -8.579 33125.2 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 1.44E+43 -9.042 37584.7 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
sC4H8OH-2=CH3+CH3CHCHOH 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 6.101E+12 -1.5929 15922.163 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 3.242E+19 -3.2443 21554.796 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 4.503E+21 -3.7370 23469.522 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 4.216E+20 -3.3271 22934.931 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 5.532E+24 -4.3042 26888.071 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 1.560E+44 -9.4206 43979.883 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 4.794E+43 -8.9419 47089.670 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
sC4H8OH-2=C4H7OH2-2+H 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 1.920E+11 -1.5206 16138.779 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 1.679E+18 -3.2191 21907.424 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 2.966E+20 -3.7346 23899.365 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 1.884E+19 -3.2696 23244.933 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 1.953E+28 -5.5931 31186.891 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 3.852E+43 -9.5410 44975.740 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 2.203E+43 -9.1177 48451.512 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
sC4H8OH-2=C4H7OH1-3+H 1.0 0.0 0.0 ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 1.494E+12 -1.8511 19623.748 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 1.317E+17 -2.9398 23348.918 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 7.107E+19 -3.5645 25590.059 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 2.950E+23 -4.4031 28717.573 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 6.260E+28 -5.6696 33558.773 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 5.411E+46 -10.2960 49386.956 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 1.068E+48 -10.2400 54407.249 / ! ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
!!********************************************* sC4H8OH-3 radical *************************************************************
!
sC4H8OH-3=C4H7OH1-3+H 1.0 0.0 0.0 !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 1.181E-11 3.7828 14599.546 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 1.139E-01 1.3170 16952.501 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 1.008E+00 1.2265 16082.552 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 1.000E+08 -0.7752 20967.661 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 5.743E+09 -0.9785 21387.029 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 7.779E+19 -3.3082 29218.536 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 8.905E+31 -6.1733 40557.590 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
sC4H8OH-3=C2H4+sC2H4OH 1.0 0.0 0.0 !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.006579 4.162E+08 -0.4243 10504.652 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.039474 6.819E+10 -0.8332 12130.281 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.092105 1.242E+12 -1.0860 13119.697 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /0.263158 6.624E+13 -1.4443 14556.057 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /1.000000 3.955E+16 -2.0601 16962.016 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /10.00000 5.797E+22 -3.4988 22699.710 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
PLOG /100.0000 3.849E+33 -6.2188 33032.909 / !ab initio/RRKM/ME caculated in Cai et al. s-butanol model
!
!******************************************** sC4H9O radical *******************************************************************
sC4H9O<=>CH3+C2H5CHO 4.398E+16 -0.89 1.653E+04 ! Z. Serinyel,J. M. Simmie et al. 2010
REV/ 5.000E+10 0.00 9.043E+03 / ! Z. Serinyel,J. M. Simmie et al. 2010
sC4H9O<=>C2H5+CH3CHO 5.510E+22 -2.76 1.398E+04 ! Z. Serinyel,J. M. Simmie et al. 2010
REV/ 3.330E+10 0.00 6.397E+03 / ! Z. Serinyel,J. M. Simmie et al. 2010
!
!******************************************** Radical isomeration reactions *****************************************************
!
sC4H8OH-2(+m)=sC4H8OH-1(+m) 1.0E0 0.0 0.0 ! refer to BC4H8OH(+m)=AC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / 5 3 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / -6.9606000e+00 1.2623000e+00 -1.3268000e-01 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / 7.6193000e+00 1.4727000e+00 -4.2712000e-02 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / -3.8680000e+00 1.6921000e-01 9.9579000e-02 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / -2.2202000e+00 -2.6711000e-01 3.4595000e-02 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / -1.0384000e+00 -2.9495000e-01 -2.0037000e-02 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
!
sC4H8OHm(+m)=sC4H8OH-1(+m) 1.0E0 0.0 0.0 ! refer to BC4H8OH(+m)=AC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / 5 3 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / -6.9606000e+00 1.2623000e+00 -1.3268000e-01 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / 7.6193000e+00 1.4727000e+00 -4.2712000e-02 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / -3.8680000e+00 1.6921000e-01 9.9579000e-02 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / -2.2202000e+00 -2.6711000e-01 3.4595000e-02 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
CHEB / -1.0384000e+00 -2.9495000e-01 -2.0037000e-02 / ! refer to BC4H8OH(+m)=AC4H8OH(+m)
!
sC4H8OH-3(+m)=sC4H8OH-1(+m) 1.0E0 0.0 0.0 ! refer to CC4H8OH(+m)=AC4H8OH(+m)
TCHEB / 280.0 3000.0 / PCHEB / 0.009869232667160128 98.69232667160128 / ! refer to CC4H8OH(+m)=AC4H8OH(+m)
CHEB / 5 3 / ! refer to CC4H8OH(+m)=AC4H8OH(+m)